Vibrational Frequencies calculated at mPW1PW91/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3373 |
3198 |
0.07 |
|
|
|
| 2 |
A1 |
1982 |
1880 |
616.35 |
|
|
|
| 3 |
A1 |
1713 |
1624 |
1.94 |
|
|
|
| 4 |
A1 |
1223 |
1160 |
151.20 |
|
|
|
| 5 |
A1 |
1150 |
1090 |
7.69 |
|
|
|
| 6 |
A1 |
929 |
881 |
24.53 |
|
|
|
| 7 |
A1 |
749 |
710 |
3.03 |
|
|
|
| 8 |
A2 |
821 |
779 |
0.00 |
|
|
|
| 9 |
A2 |
578 |
548 |
0.00 |
|
|
|
| 10 |
B1 |
788 |
747 |
0.87 |
|
|
|
| 11 |
B1 |
725 |
687 |
86.97 |
|
|
|
| 12 |
B1 |
249 |
236 |
0.95 |
|
|
|
| 13 |
B2 |
3347 |
3174 |
7.23 |
|
|
|
| 14 |
B2 |
1396 |
1324 |
37.04 |
|
|
|
| 15 |
B2 |
1127 |
1069 |
100.45 |
|
|
|
| 16 |
B2 |
1078 |
1022 |
28.91 |
|
|
|
| 17 |
B2 |
916 |
869 |
1.51 |
|
|
|
| 18 |
B2 |
530 |
503 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11335.8 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 10749.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.831 |
|
|
|
| 2 |
O |
-0.466 |
|
|
|
| 3 |
O |
-0.446 |
|
|
|
| 4 |
O |
-0.446 |
|
|
|
| 5 |
C |
0.039 |
|
|
|
| 6 |
C |
0.039 |
|
|
|
| 7 |
H |
0.225 |
|
|
|
| 8 |
H |
0.225 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-4.671 |
4.671 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.448 |
0.000 |
0.000 |
| y |
0.000 |
-31.979 |
0.000 |
| z |
0.000 |
0.000 |
-32.543 |
|
| Traceless |
| | x | y | z |
| x |
-0.188 |
0.000 |
0.000 |
| y |
0.000 |
0.517 |
0.000 |
| z |
0.000 |
0.000 |
-0.329 |
|
| Polar |
| 3z2-r2 | -0.658 |
| x2-y2 | -0.469 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.573 |
0.000 |
0.000 |
| y |
0.000 |
5.367 |
0.000 |
| z |
0.000 |
0.000 |
6.905 |
<r2> (average value of r
2) Å
2
| <r2> |
113.562 |
| (<r2>)1/2 |
10.657 |